(2S,6R)-2-tert-butyl-4-[(2-methylpyrazol-3-yl)methyl]-6-phenylmorpholine;formic acid

C20H29N3O3 — CID 155971770

IUPAC(2S,6R)-2-tert-butyl-4-[(2-methylpyrazol-3-yl)methyl]-6-phenylmorpholine;formic acid
SMILESCn1nccc1CN1C[C@@H](c2ccccc2)O[C@@H](C(C)(C)C)C1.O=CO
InChIInChI=1S/C19H27N3O.CH2O2/c1-19(2,3)18-14-22(12-16-10-11-20-21(16)4)13-17(23-18)15-8-6-5-7-9-15;2-1-3/h5-11,17-18H,12-14H2,1-4H3;1H,(H,2,3)/t17-,18+;/m0./s1
InChIKeyAAJLXIOBJYFTSQ-CJRXIRLBSA-N
MW359.47 g/mol
LogP3.11
Rot. Bonds3

About (2S,6R)-2-tert-butyl-4-[(2-methylpyrazol-3-yl)methyl]-6-phenylmorpholine;formic acid

(2S,6R)-2-tert-butyl-4-[(2-methylpyrazol-3-yl)methyl]-6-phenylmorpholine;formic acid (PubChem CID 155971770) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2S,6R)-2-tert-butyl-4-[(2-methylpyrazol-3-yl)methyl]-6-phenylmorpholine;formic acid.

Molecular Properties

Compound Name(2S,6R)-2-tert-butyl-4-[(2-methylpyrazol-3-yl)methyl]-6-phenylmorpholine;formic acid
PubChem CID155971770
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(2S,6R)-2-tert-butyl-4-[(2-methylpyrazol-3-yl)methyl]-6-phenylmorpholine;formic acid
SMILESCn1nccc1CN1C[C@@H](c2ccccc2)O[C@@H](C(C)(C)C)C1.O=CO
InChIInChI=1S/C19H27N3O.CH2O2/c1-19(2,3)18-14-22(12-16-10-11-20-21(16)4)13-17(23-18)15-8-6-5-7-9-15;2-1-3/h5-11,17-18H,12-14H2,1-4H3;1H,(H,2,3)/t17-,18+;/m0./s1
InChIKeyAAJLXIOBJYFTSQ-CJRXIRLBSA-N
XLogP3.11
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-tert-butyl-4-[(2-methylpyrazol-3-yl)methyl]-6-phenylmorpholine;formic acid?
The IUPAC name of (2S,6R)-2-tert-butyl-4-[(2-methylpyrazol-3-yl)methyl]-6-phenylmorpholine;formic acid (CID 155971770) is (2S,6R)-2-tert-butyl-4-[(2-methylpyrazol-3-yl)methyl]-6-phenylmorpholine;formic acid.
What is the SMILES notation for (2S,6R)-2-tert-butyl-4-[(2-methylpyrazol-3-yl)methyl]-6-phenylmorpholine;formic acid?
The canonical SMILES for (2S,6R)-2-tert-butyl-4-[(2-methylpyrazol-3-yl)methyl]-6-phenylmorpholine;formic acid is Cn1nccc1CN1C[C@@H](c2ccccc2)O[C@@H](C(C)(C)C)C1.O=CO.
What is the InChIKey of (2S,6R)-2-tert-butyl-4-[(2-methylpyrazol-3-yl)methyl]-6-phenylmorpholine;formic acid?
The InChIKey is AAJLXIOBJYFTSQ-CJRXIRLBSA-N. The full InChI is InChI=1S/C19H27N3O.CH2O2/c1-19(2,3)18-14-22(12-16-10-11-20-21(16)4)13-17(23-18)15-8-6-5-7-9-15;2-1-3/h5-11,17-18H,12-14H2,1-4H3;1H,(H,2,3)/t17-,18+;/m0./s1.
What are the key properties of (2S,6R)-2-tert-butyl-4-[(2-methylpyrazol-3-yl)methyl]-6-phenylmorpholine;formic acid?
(2S,6R)-2-tert-butyl-4-[(2-methylpyrazol-3-yl)methyl]-6-phenylmorpholine;formic acid has a molecular weight of 359.47 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-tert-butyl-4-[(2-methylpyrazol-3-yl)methyl]-6-phenylmorpholine;formic acid is sourced from PubChem (CID 155971770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).